LAMMPS (18 Feb 2013)
# GayBerne ellipsoids in LJ background fluid

units	     lj
atom_style   ellipsoid
dimension    2

lattice	     sq 0.02
Lattice spacing in x,y,z = 7.07107 7.07107 7.07107
region	     box block 0 20 0 20 -0.5 0.5
create_box   2 box
Created orthogonal box = (0 0 -3.53553) to (141.421 141.421 3.53553)
  1 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 400 atoms

set	     group all type/fraction 2 0.1 95392
  45 settings made for type/fraction
set 	     type 1 mass 1.0
  355 settings made for mass
set 	     type 2 mass 1.5
  45 settings made for mass
set 	     type 1 shape 1 1 1
  355 settings made for shape
set 	     type 2 shape 3 1 1
  45 settings made for shape
set	     group all quat/random 18238
  400 settings made for quat/random

compute	     rot all temp/asphere
group	     spheroid type 1
355 atoms in group spheroid
variable     dof equal count(spheroid)+2
compute_modify rot extra ${dof}
compute_modify rot extra 357

velocity     all create 2.4 87287 loop geom

pair_style   gayberne 1.0 3.0 1.0 4.0
pair_coeff   1 1 3.0 1.0 1 1 1 1 1 1 2.5
pair_coeff   1 2 3.0 1.0 1 1 1 0 0 0
pair_coeff   2 2 1.0 1.0 1 1 0.2 0 0 0

neighbor     0.8 bin

thermo_style custom step c_rot epair etotal press vol
thermo	     100

timestep     0.002

compute	     q all property/atom quatw quati quatj quatk

dump	     1 all custom 100 dump.ellipse.gayberne 	     id type x y z c_q[1] c_q[2] c_q[3] c_q[4]

#dump	     1 all image 100 image.*.jpg type type #	     zoom 1.6 center d 0.5 0.5 0.5
#dump_modify  1 pad 4 adiam 1 1.0 adiam 2 2.0

fix	     1 all npt/asphere temp 2.0 2.0 0.1 iso 0.0 1.0 1.0 	       mtk no pchain 0 tchain 1
fix	     2 all enforce2d

compute_modify 1_temp extra ${dof}
compute_modify 1_temp extra 357

# equilibrate to shrink box around dilute system

run	     2000
Memory usage per processor = 3.89604 Mbytes
Step rot E_pair TotEng Press Volume 
       0    2.2718861            0        2.394      0.04788        20000 
     100    1.7443002            0    1.8380563   0.03576216    20558.672 
     200    2.2770454            0    2.3994366  0.046545139    20620.298 
     300    1.8573283            0    1.9571597   0.04240689    18460.771 
     400    2.1709963 -0.00050890768    2.2871782  0.066789189    13689.461 
     500     1.987484 -0.043660052    2.0342913  0.099199049    8475.4405 
     600     2.088535  -0.24318266    1.8270941   0.22391583    4674.8592 
     700    2.2604089  -0.73325761     1.481207   0.57184109     2507.095 
     800    1.8731398   -1.6161576   0.22080738    1.3049285    1420.4278 
     900    2.1404423   -3.0146759  -0.84039269    3.3566833    922.07169 
    1000    1.5927835   -4.5754144   -2.9697785    2.5493591    743.19289 
    1100    1.8380043   -4.8820159   -3.0604394    2.2950846      708.014 
    1200      2.05516   -4.5701279   -2.4718822     1.466469    753.52878 
    1300    2.0000364   -4.0755503    -2.031995   0.35675413    842.14053 
    1400    2.1055032   -3.7342781   -1.6632699   0.58193577    925.51606 
    1500    1.9241806    -3.582658    -1.639377   0.24973032    1006.7339 
    1600     2.125676   -3.4733166   -1.3572836   0.72069214    1061.1355 
    1700    1.8811354   -3.2933821   -1.4183258   0.59272021    1119.2646 
    1800    2.1014782   -3.1254259   -1.0248797   0.95254771    1162.1817 
    1900    1.8977855   -3.1905908   -1.2727444    0.7315737    1191.4876 
    2000    2.0794708    -3.253147   -1.2230906   0.49491309    1187.4615 
Loop time of 0.744347 on 1 procs for 2000 steps with 400 atoms

Pair  time (%) = 0.504503 (67.778)
Neigh time (%) = 0.0123847 (1.66383)
Comm  time (%) = 0.0140009 (1.88096)
Outpt time (%) = 0.0178459 (2.39752)
Other time (%) = 0.195612 (26.2797)

Nlocal:    400 ave 400 max 400 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    232 ave 232 max 232 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    2868 ave 2868 max 2868 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2868
Ave neighs/atom = 7.17
Neighbor list builds = 138
Dangerous builds = 80

# run dynamics on dense system

unfix	     1
fix	     1 all nve/asphere

run	     2000
Memory usage per processor = 3.90619 Mbytes
Step rot E_pair TotEng Press Volume 
    2000    2.0794708    -3.253147   -1.2230906   0.49491309    1187.4615 
    2100    2.0350673   -3.2084761   -1.1823685   0.33981994    1187.4615 
    2200    1.9674878   -3.1385619   -1.1467435    1.1720132    1187.4615 
    2300    2.0160349    -3.191283   -1.1652127   0.98222377    1187.4615 
    2400    2.1323062   -3.3152814   -1.1669961   0.76099841    1187.4615 
    2500    2.0866909   -3.2692047   -1.1766063   0.67971438    1187.4615 
    2600    2.0982853   -3.2774461   -1.1869918    0.9045362    1187.4615 
    2700    2.0482743   -3.2229418   -1.1928883   0.69426343    1187.4615 
    2800    1.9676269   -3.1400321   -1.1685787    0.7578428    1187.4615 
    2900    2.0421127   -3.2182014   -1.1866875   0.79386471    1187.4615 
    3000    2.1074286   -3.2870176   -1.2012732   0.18871121    1187.4615 
    3100    2.0466481   -3.2227223   -1.1821678   0.70482646    1187.4615 
    3200    2.1159694   -3.2976371   -1.1588561   0.52105755    1187.4615 
    3300     2.150544   -3.3366154    -1.179448   0.45837229    1187.4615 
    3400    2.1035378   -3.2868896   -1.1614884   0.72339226    1187.4615 
    3500    2.0665964   -3.2481259   -1.1351878   0.77887358    1187.4615 
    3600    2.0079794    -3.183204   -1.1647668   0.49419048    1187.4615 
    3700    2.0028597   -3.1740178   -1.1738107   0.38011763    1187.4615 
    3800    1.9501131   -3.1191211   -1.1785414   0.77609881    1187.4615 
    3900    2.0648034   -3.2412864   -1.1750708   0.55412858    1187.4615 
    4000    2.0161932   -3.1865719   -1.1939133    0.6656145    1187.4615 
Loop time of 0.780147 on 1 procs for 2000 steps with 400 atoms

Pair  time (%) = 0.621619 (79.6797)
Neigh time (%) = 0.00568986 (0.729332)
Comm  time (%) = 0.0143819 (1.84348)
Outpt time (%) = 0.0179212 (2.29716)
Other time (%) = 0.120535 (15.4503)

Nlocal:    400 ave 400 max 400 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    220 ave 220 max 220 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    2901 ave 2901 max 2901 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2901
Ave neighs/atom = 7.2525
Neighbor list builds = 47
Dangerous builds = 0
